2-[[5-fluoro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-9-methyl-N-(4-methyl-1,1-dioxothian-4-yl)purine-8-carboxamide

C20H20F4N6O5S — CID 171655219

IUPAC2-[[5-fluoro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-9-methyl-N-(4-methyl-1,1-dioxothian-4-yl)purine-8-carboxamide
SMILESCn1c(C(=O)NC2(C)CCS(=O)(=O)CC2)nc2cnc(Oc3ncc(F)cc3OCC(F)(F)F)nc21
InChIInChI=1S/C20H20F4N6O5S/c1-19(3-5-36(32,33)6-4-19)29-16(31)15-27-12-9-26-18(28-14(12)30(15)2)35-17-13(7-11(21)8-25-17)34-10-20(22,23)24/h7-9H,3-6,10H2,1-2H3,(H,29,31)
InChIKeyDYHGHXBDYLBTQO-UHFFFAOYSA-N
MW532.48 g/mol
LogP2.33
Rot. Bonds6

About 2-[[5-fluoro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-9-methyl-N-(4-methyl-1,1-dioxothian-4-yl)purine-8-carboxamide

2-[[5-fluoro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-9-methyl-N-(4-methyl-1,1-dioxothian-4-yl)purine-8-carboxamide (PubChem CID 171655219) has the molecular formula C20H20F4N6O5S and a molecular weight of 532.48 g/mol. Its IUPAC name is 2-[[5-fluoro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-9-methyl-N-(4-methyl-1,1-dioxothian-4-yl)purine-8-carboxamide.

Molecular Properties

Compound Name2-[[5-fluoro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-9-methyl-N-(4-methyl-1,1-dioxothian-4-yl)purine-8-carboxamide
PubChem CID171655219
Molecular FormulaC20H20F4N6O5S
Molecular Weight532.48 g/mol
Exact Mass532.12
IUPAC Name2-[[5-fluoro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-9-methyl-N-(4-methyl-1,1-dioxothian-4-yl)purine-8-carboxamide
SMILESCn1c(C(=O)NC2(C)CCS(=O)(=O)CC2)nc2cnc(Oc3ncc(F)cc3OCC(F)(F)F)nc21
InChIInChI=1S/C20H20F4N6O5S/c1-19(3-5-36(32,33)6-4-19)29-16(31)15-27-12-9-26-18(28-14(12)30(15)2)35-17-13(7-11(21)8-25-17)34-10-20(22,23)24/h7-9H,3-6,10H2,1-2H3,(H,29,31)
InChIKeyDYHGHXBDYLBTQO-UHFFFAOYSA-N
XLogP2.33
TPSA138.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.48
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

6-[(5-chloro-3-ethoxy-2-pyridinyl)oxy]-3-methyl-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[1,2-a]pyridine-2-carboxamide
CID 171552605
6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-8-fluoro-5-methyl-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[1,2-a]pyridine-2-carboxamide
CID 171552814
6-[[3-(2,2-difluoroethoxy)-5-fluoro-2-pyridinyl]oxy]-N-(3,3-difluoro-1-methylcyclobutyl)-3-methylimidazo[1,2-a]pyridine-2-carboxamide
CID 171552864
6-[[5-ethyl-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-3-methyl-N-(4-methyl-1,1-dioxothian-4-yl)imidazo[1,2-a]pyridine-2-carboxamide
CID 171552866
6-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-8-fluoro-5-methyl-N-(4-methyl-1,1-dioxothian-4-yl)-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide
CID 171553050
6-[[5-chloro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-7-fluoro-N-(4-methyl-1,1-dioxothian-4-yl)-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide
CID 171553093
6-[[5-chloro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-5-methyl-N-(4-methyl-1,1-dioxothian-4-yl)-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide
CID 171553118
US20240254114, Example 31
CID 171655163
US20240254114, Example 33
CID 171655253
US20240254114, Example 13
CID 171655263
US20240254114, Example 14
CID 171655274
US20240254114, Example 19
CID 171655280

Frequently Asked Questions

What is the IUPAC name of 2-[[5-fluoro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-9-methyl-N-(4-methyl-1,1-dioxothian-4-yl)purine-8-carboxamide?
The IUPAC name of 2-[[5-fluoro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-9-methyl-N-(4-methyl-1,1-dioxothian-4-yl)purine-8-carboxamide (CID 171655219) is 2-[[5-fluoro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-9-methyl-N-(4-methyl-1,1-dioxothian-4-yl)purine-8-carboxamide.
What is the SMILES notation for 2-[[5-fluoro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-9-methyl-N-(4-methyl-1,1-dioxothian-4-yl)purine-8-carboxamide?
The canonical SMILES for 2-[[5-fluoro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-9-methyl-N-(4-methyl-1,1-dioxothian-4-yl)purine-8-carboxamide is Cn1c(C(=O)NC2(C)CCS(=O)(=O)CC2)nc2cnc(Oc3ncc(F)cc3OCC(F)(F)F)nc21.
What is the InChIKey of 2-[[5-fluoro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-9-methyl-N-(4-methyl-1,1-dioxothian-4-yl)purine-8-carboxamide?
The InChIKey is DYHGHXBDYLBTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N6O5S/c1-19(3-5-36(32,33)6-4-19)29-16(31)15-27-12-9-26-18(28-14(12)30(15)2)35-17-13(7-11(21)8-25-17)34-10-20(22,23)24/h7-9H,3-6,10H2,1-2H3,(H,29,31).
What are the key properties of 2-[[5-fluoro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-9-methyl-N-(4-methyl-1,1-dioxothian-4-yl)purine-8-carboxamide?
2-[[5-fluoro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-9-methyl-N-(4-methyl-1,1-dioxothian-4-yl)purine-8-carboxamide has a molecular weight of 532.48 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-fluoro-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-9-methyl-N-(4-methyl-1,1-dioxothian-4-yl)purine-8-carboxamide is sourced from PubChem (CID 171655219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).